PC-Compounds ::= {
  {
    id {
      id cid 10781720
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      element {
        br,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        6,
        7,
        8,
        5,
        7,
        10,
        9,
        11,
        12,
        20,
        21,
        22,
        9,
        23,
        24,
        13,
        25,
        13,
        26,
        14,
        27,
        15,
        16,
        17,
        28,
        18,
        29,
        19,
        30,
        19,
        31,
        32
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 41248, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 65991, 10, -4 },
              { 4001, 10, -3 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 75453, 10, -4 },
              { 75453, 10, -4 },
              { 3135, 10, -3 },
              { 81289, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 36025, 10, -4 },
              { 43996, 10, -4 },
              { 57331, 10, -4 },
              { 43301, 10, -4 },
              { 57331, 10, -4 },
              { 77379, 10, -4 },
              { 77379, 10, -4 },
              { 87489, 10, -4 },
              { 1403, 10, -3 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 },
              { 0, 10, 0 }
            },
            y {
              { 0, 10, 0 },
              { 6117, 10, -3 },
              { 5117, 10, -3 },
              { 5117, 10, -3 },
              { 6117, 10, -3 },
              { 4617, 10, -3 },
              { 4617, 10, -3 },
              { 6117, 10, -3 },
              { 6617, 10, -3 },
              { 48123, 10, -4 },
              { 64218, 10, -4 },
              { 5117, 10, -3 },
              { 5617, 10, -3 },
              { 4617, 10, -3 },
              { 5117, 10, -3 },
              { 3617, 10, -3 },
              { 4617, 10, -3 },
              { 3117, 10, -3 },
              { 3617, 10, -3 },
              { 41421, 10, -4 },
              { 41421, 10, -4 },
              { 3997, 10, -3 },
              { 6427, 10, -3 },
              { 7237, 10, -3 },
              { 4223, 10, -3 },
              { 70111, 10, -4 },
              { 5617, 10, -3 },
              { 5737, 10, -3 },
              { 3307, 10, -3 },
              { 4927, 10, -3 },
              { 2497, 10, -3 },
              { 3307, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                4,
                5,
                5,
                8,
                10,
                11,
                14,
                14,
                15,
                16,
                17,
                18
              },
              aid2 {
                7,
                8,
                5,
                7,
                10,
                9,
                11,
                9,
                13,
                13,
                15,
                16,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 299, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371C07320000010000000000000000000000001600000003C40
0000000000005801F000001E00000000000C0CC19E043DD0B70C1800A803B47764008280293502
A009D821B864D88828F2C0DDF1842508688002C8C9A71888808E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone;bro
mide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-phenyl-2-(2-pyrrolo[1,2-c]pyrimidin-2-iumyl)ethanone;bro
mide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-ylethanone;brom
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-ylethanone;brom
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone;bro
mide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone;bro
mide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H13N2O.BrH/c18-15(13-5-2-1-3-6-13)11-16-10-8-1
4-7-4-9-17(14)12-16;/h1-10,12H,11H2;1H/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VAJKHEUUAGWNKP-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "316.02113"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H13BrN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "317.18"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)C(=O)C[N+]2=CN3C=CC=C3C=C2.[Br-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)C(=O)C[N+]2=CN3C=CC=C3C=C2.[Br-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 254, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "316.02113"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}